Four-body singlet potential energy surface for reactions of calcium monofluoride
Abstract
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF → CaF2 + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The ab initio data thus calculated are interpolated by Gaussian process (GP) regression. The four-body potential energy surface features one D2h global minimum and one Cs local minimum, connected by a barrierless transition state that lends insight to the reaction mechanism. This surface is intended to be of use in understanding ultracold chemistry of CaF molecules.
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